N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine

C40H30N2OS — CID 138712330

IUPACN-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine
SMILESCCCCc1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3/N=C\c3cccc4ccccc34)sc2c1
InChIInChI=1S/C40H30N2OS/c1-2-3-12-26-23-34(32-20-11-19-31-30-17-7-9-22-36(30)43-39(31)32)38-37(24-26)44-40(42-38)33-18-6-8-21-35(33)41-25-28-15-10-14-27-13-4-5-16-29(27)28/h4-11,13-25H,2-3,12H2,1H3/b41-25-
InChIKeyYYBIQYSLICYPQS-RSEYIHLLSA-N
MW586.76 g/mol
LogP11.78
Rot. Bonds7

About N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine

N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine (PubChem CID 138712330) has the molecular formula C40H30N2OS and a molecular weight of 586.76 g/mol. Its IUPAC name is N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine.

Molecular Properties

Compound NameN-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine
PubChem CID138712330
Molecular FormulaC40H30N2OS
Molecular Weight586.76 g/mol
Exact Mass586.21
IUPAC NameN-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine
SMILESCCCCc1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3/N=C\c3cccc4ccccc34)sc2c1
InChIInChI=1S/C40H30N2OS/c1-2-3-12-26-23-34(32-20-11-19-31-30-17-7-9-22-36(30)43-39(31)32)38-37(24-26)44-40(42-38)33-18-6-8-21-35(33)41-25-28-15-10-14-27-13-4-5-16-29(27)28/h4-11,13-25H,2-3,12H2,1H3/b41-25-
InChIKeyYYBIQYSLICYPQS-RSEYIHLLSA-N
XLogP11.78
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)aniline;N-[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine;naphthalene-1-carbaldehyde
CID 161172117
2,4-ditert-butyl-6-[[2-[6-tert-butyl-4-(3H-dibenzofuran-3-id-4-yl)-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(6-tert-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]phenol;platinum
CID 159900706
2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
CID 138712126
2-dibenzofuran-4-yl-4-octylpyridine
CID 171576908
2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol
CID 138712469
2,4-ditert-butyl-6-[[2-(4-dibenzofuran-4-yl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol;3,5-ditert-butyl-2-hydroxybenzaldehyde
CID 160889604
7-(3-dibenzofuran-4-ylphenyl)-2-phenylbenzo[e][1,3]benzothiazole
CID 138633704
18-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086127
3-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166930342
7-butyl-3-(4-dibenzofuran-4-ylphenyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068661
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
4-(4-propylphenyl)dibenzofuran
CID 156827246

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine?
The IUPAC name of N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine (CID 138712330) is N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine.
What is the SMILES notation for N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine?
The canonical SMILES for N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine is CCCCc1cc(-c2cccc3c2oc2ccccc23)c2nc(-c3ccccc3/N=C\c3cccc4ccccc34)sc2c1.
What is the InChIKey of N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine?
The InChIKey is YYBIQYSLICYPQS-RSEYIHLLSA-N. The full InChI is InChI=1S/C40H30N2OS/c1-2-3-12-26-23-34(32-20-11-19-31-30-17-7-9-22-36(30)43-39(31)32)38-37(24-26)44-40(42-38)33-18-6-8-21-35(33)41-25-28-15-10-14-27-13-4-5-16-29(27)28/h4-11,13-25H,2-3,12H2,1H3/b41-25-.
What are the key properties of N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine?
N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine has a molecular weight of 586.76 g/mol, XLogP of 11.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine is sourced from PubChem (CID 138712330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).